| 1 | #!/usr/bin/env python |
|---|
| 2 | # -*- coding: utf-8 -*- |
|---|
| 3 | ########### SVN repository information ################### |
|---|
| 4 | # $Date: 2020-07-16 14:30:05 +0000 (Thu, 16 Jul 2020) $ |
|---|
| 5 | # $Author: vondreele $ |
|---|
| 6 | # $Revision: 4522 $ |
|---|
| 7 | # $URL: trunk/exports/G2export_csv.py $ |
|---|
| 8 | # $Id: G2export_csv.py 4522 2020-07-16 14:30:05Z vondreele $ |
|---|
| 9 | ########### SVN repository information ################### |
|---|
| 10 | ''' |
|---|
| 11 | *Module G2export_csv: Spreadsheet export* |
|---|
| 12 | ------------------------------------------- |
|---|
| 13 | |
|---|
| 14 | Code to create .csv (comma-separated variable) files for |
|---|
| 15 | GSAS-II data export to a spreadsheet program, etc. |
|---|
| 16 | |
|---|
| 17 | ''' |
|---|
| 18 | from __future__ import division, print_function |
|---|
| 19 | import os.path |
|---|
| 20 | import numpy as np |
|---|
| 21 | import GSASIIpath |
|---|
| 22 | GSASIIpath.SetVersionNumber("$Revision: 4522 $") |
|---|
| 23 | import GSASIIIO as G2IO |
|---|
| 24 | import GSASIIpy3 as G2py3 |
|---|
| 25 | import GSASIIobj as G2obj |
|---|
| 26 | import GSASIImath as G2mth |
|---|
| 27 | import GSASIIpwd as G2pwd |
|---|
| 28 | import GSASIIlattice as G2lat |
|---|
| 29 | |
|---|
| 30 | def WriteList(obj,headerItems): |
|---|
| 31 | '''Write a CSV header |
|---|
| 32 | |
|---|
| 33 | :param object obj: Exporter object |
|---|
| 34 | :param list headerItems: items to write as a header |
|---|
| 35 | ''' |
|---|
| 36 | line = '' |
|---|
| 37 | for lbl in headerItems: |
|---|
| 38 | if line: line += ',' |
|---|
| 39 | line += '"'+lbl+'"' |
|---|
| 40 | obj.Write(line) |
|---|
| 41 | |
|---|
| 42 | class ExportPhaseCSV(G2IO.ExportBaseclass): |
|---|
| 43 | '''Used to create a csv file for a phase |
|---|
| 44 | |
|---|
| 45 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 46 | ''' |
|---|
| 47 | def __init__(self,G2frame): |
|---|
| 48 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 49 | G2frame=G2frame, |
|---|
| 50 | formatName = 'CSV file', |
|---|
| 51 | extension='.csv', |
|---|
| 52 | longFormatName = 'Export phase as comma-separated (csv) file' |
|---|
| 53 | ) |
|---|
| 54 | self.exporttype = ['phase'] |
|---|
| 55 | self.multiple = True # allow multiple phases to be selected |
|---|
| 56 | |
|---|
| 57 | def Writer(self,hist,phasenam,mode='w'): |
|---|
| 58 | self.OpenFile(mode=mode) |
|---|
| 59 | # test for aniso atoms |
|---|
| 60 | aniso = False |
|---|
| 61 | AtomsList = self.GetAtoms(phasenam) |
|---|
| 62 | for lbl,typ,mult,xyz,td in AtomsList: |
|---|
| 63 | if len(td) != 1: |
|---|
| 64 | aniso = True |
|---|
| 65 | break |
|---|
| 66 | if mode == 'w': |
|---|
| 67 | lbllist = ['hist','phase','a','b','c','alpha','beta','gamma','volume'] |
|---|
| 68 | lbllist += ["atm label","elem","mult","x","y","z","frac","Uiso"] |
|---|
| 69 | if aniso: lbllist += ['U11','U22','U33','U12','U13','U23'] |
|---|
| 70 | WriteList(self,lbllist) |
|---|
| 71 | |
|---|
| 72 | cellList,cellSig = self.GetCell(phasenam) |
|---|
| 73 | line = '"' + str(hist)+ '","' + str(phasenam) + '"' |
|---|
| 74 | for defsig,val in zip( |
|---|
| 75 | 3*[-0.00001] + 3*[-0.001] + [-0.01], # sets sig. figs. |
|---|
| 76 | cellList |
|---|
| 77 | ): |
|---|
| 78 | txt = G2mth.ValEsd(val,defsig) |
|---|
| 79 | if line: line += ',' |
|---|
| 80 | line += txt |
|---|
| 81 | self.Write(line) |
|---|
| 82 | |
|---|
| 83 | # get atoms and print separated by commas |
|---|
| 84 | AtomsList = self.GetAtoms(phasenam) |
|---|
| 85 | for lbl,typ,mult,xyz,td in AtomsList: |
|---|
| 86 | line = ",,,,,,,,," |
|---|
| 87 | line += '"' + lbl + '","' + typ + '",' + str(mult) + ',' |
|---|
| 88 | for val,sig in xyz: |
|---|
| 89 | line += G2mth.ValEsd(val,-abs(sig)) |
|---|
| 90 | line += "," |
|---|
| 91 | if len(td) == 1: |
|---|
| 92 | line += G2mth.ValEsd(td[0][0],-abs(td[0][1])) |
|---|
| 93 | else: |
|---|
| 94 | line += "," |
|---|
| 95 | for val,sig in td: |
|---|
| 96 | line += G2mth.ValEsd(val,-abs(sig)) |
|---|
| 97 | line += "," |
|---|
| 98 | self.Write(line) |
|---|
| 99 | |
|---|
| 100 | if mode == 'w': |
|---|
| 101 | print('Phase '+phasenam+' written to file '+self.fullpath) |
|---|
| 102 | self.CloseFile() |
|---|
| 103 | |
|---|
| 104 | def Exporter(self,event=None): |
|---|
| 105 | '''Export a phase as a csv file |
|---|
| 106 | ''' |
|---|
| 107 | # the export process starts here |
|---|
| 108 | self.InitExport(event) |
|---|
| 109 | # load all of the tree into a set of dicts |
|---|
| 110 | self.loadTree() |
|---|
| 111 | # create a dict with refined values and their uncertainties |
|---|
| 112 | self.loadParmDict() |
|---|
| 113 | if self.ExportSelect(): return # set export parameters; get file name |
|---|
| 114 | self.OpenFile() |
|---|
| 115 | # if more than one phase is selected, put them into a single file |
|---|
| 116 | for phasenam in self.phasenam: |
|---|
| 117 | phasedict = self.Phases[phasenam] # pointer to current phase info |
|---|
| 118 | i = self.Phases[phasenam]['pId'] |
|---|
| 119 | self.Write('"'+"Phase "+str(phasenam)+" from "+str(self.G2frame.GSASprojectfile)+'"') |
|---|
| 120 | self.Write('\n"Space group:","'+str(phasedict['General']['SGData']['SpGrp'].strip())+'"') |
|---|
| 121 | # get cell parameters & print them |
|---|
| 122 | cellList,cellSig = self.GetCell(phasenam) |
|---|
| 123 | WriteList(self,['a','b','c','alpha','beta','gamma','volume']) |
|---|
| 124 | |
|---|
| 125 | line = '' |
|---|
| 126 | for defsig,val in zip( |
|---|
| 127 | 3*[-0.00001] + 3*[-0.001] + [-0.01], # sign values to use when no sigma |
|---|
| 128 | cellList |
|---|
| 129 | ): |
|---|
| 130 | txt = G2mth.ValEsd(val,defsig) |
|---|
| 131 | if line: line += ',' |
|---|
| 132 | line += txt |
|---|
| 133 | self.Write(line) |
|---|
| 134 | |
|---|
| 135 | # get atoms and print separated by commas |
|---|
| 136 | AtomsList = self.GetAtoms(phasenam) |
|---|
| 137 | # check for aniso atoms |
|---|
| 138 | aniso = False |
|---|
| 139 | for lbl,typ,mult,xyz,td in AtomsList: |
|---|
| 140 | if len(td) != 1: aniso = True |
|---|
| 141 | lbllist = ["label","elem","mult","x","y","z","frac","Uiso"] |
|---|
| 142 | if aniso: lbllist += ['U11','U22','U33','U12','U13','U23'] |
|---|
| 143 | WriteList(self,lbllist) |
|---|
| 144 | |
|---|
| 145 | for lbl,typ,mult,xyz,td in AtomsList: |
|---|
| 146 | line = '"' + lbl + '","' + typ + '",' + str(mult) + ',' |
|---|
| 147 | for val,sig in xyz: |
|---|
| 148 | line += G2mth.ValEsd(val,-abs(sig)) |
|---|
| 149 | line += "," |
|---|
| 150 | if len(td) == 1: |
|---|
| 151 | line += G2mth.ValEsd(td[0][0],-abs(td[0][1])) |
|---|
| 152 | else: |
|---|
| 153 | line += "," |
|---|
| 154 | for val,sig in td: |
|---|
| 155 | line += G2mth.ValEsd(val,-abs(sig)) |
|---|
| 156 | line += "," |
|---|
| 157 | self.Write(line) |
|---|
| 158 | print('Phase '+phasenam+' written to file '+self.fullpath) |
|---|
| 159 | self.CloseFile() |
|---|
| 160 | |
|---|
| 161 | class ExportPowderCSV(G2IO.ExportBaseclass): |
|---|
| 162 | '''Used to create a csv file for a powder data set |
|---|
| 163 | |
|---|
| 164 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 165 | ''' |
|---|
| 166 | def __init__(self,G2frame): |
|---|
| 167 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 168 | G2frame=G2frame, |
|---|
| 169 | formatName = 'histogram CSV file', |
|---|
| 170 | extension='.csv', |
|---|
| 171 | longFormatName = 'Export powder data as comma-separated (csv) file' |
|---|
| 172 | ) |
|---|
| 173 | self.exporttype = ['powder'] |
|---|
| 174 | #self.multiple = False # only allow one histogram to be selected |
|---|
| 175 | self.multiple = True |
|---|
| 176 | |
|---|
| 177 | def Writer(self,TreeName,filename=None): |
|---|
| 178 | #print filename |
|---|
| 179 | self.OpenFile(filename) |
|---|
| 180 | histblk = self.Histograms[TreeName] |
|---|
| 181 | Parms = self.Histograms[TreeName]['Instrument Parameters'][0] |
|---|
| 182 | for parm in Parms: |
|---|
| 183 | if parm in ['Type','Source',]: |
|---|
| 184 | line = '"Instparm: %s","%s"'%(parm,Parms[parm][0]) |
|---|
| 185 | elif parm in ['Lam','Zero',]: |
|---|
| 186 | line = '"Instparm: %s",%10.6f'%(parm,Parms[parm][1]) |
|---|
| 187 | else: |
|---|
| 188 | line = '"Instparm: %s",%10.2f'%(parm,Parms[parm][1]) |
|---|
| 189 | self.Write(line) |
|---|
| 190 | Samp = self.Histograms[TreeName]['Sample Parameters'] |
|---|
| 191 | for samp in Samp: |
|---|
| 192 | if samp in ['InstrName','Type']: |
|---|
| 193 | line = '"Samparm: %s",%s'%(samp,Samp[samp]) |
|---|
| 194 | elif samp in ['Azimuth','Chi','Gonio. radius','Omega','Phi','Pressure','Temperature','Time']: |
|---|
| 195 | line = '"Samparm: %s",%10.2f'%(samp,Samp[samp]) |
|---|
| 196 | elif samp in ['DisplaceX','DisplaceY','Scale','Shift','SurfRoughA','SurfRoughB','Transparency']: |
|---|
| 197 | line = '"Samparm: %s",%10.2f'%(samp,Samp[samp][0]) |
|---|
| 198 | else: |
|---|
| 199 | continue |
|---|
| 200 | self.Write(line) |
|---|
| 201 | WriteList(self,("x","y_obs","weight","y_calc","y_bkg","Q")) |
|---|
| 202 | digitList = 2*((13,3),) + ((13,5),) + 3*((13,3),) |
|---|
| 203 | for vallist in zip(histblk['Data'][0], |
|---|
| 204 | histblk['Data'][1], |
|---|
| 205 | histblk['Data'][2], |
|---|
| 206 | histblk['Data'][3], |
|---|
| 207 | histblk['Data'][4], |
|---|
| 208 | #histblk['Data'][5], |
|---|
| 209 | 2*np.pi/G2lat.Pos2dsp(Parms,histblk['Data'][0]) |
|---|
| 210 | ): |
|---|
| 211 | line = "" |
|---|
| 212 | for val,digits in zip(vallist,digitList): |
|---|
| 213 | if line: line += ',' |
|---|
| 214 | line += G2py3.FormatValue(val,digits) |
|---|
| 215 | self.Write(line) |
|---|
| 216 | self.CloseFile() |
|---|
| 217 | |
|---|
| 218 | def Exporter(self,event=None): |
|---|
| 219 | '''Export a set of powder data as a csv file |
|---|
| 220 | ''' |
|---|
| 221 | # the export process starts here |
|---|
| 222 | self.InitExport(event) |
|---|
| 223 | # load all of the tree into a set of dicts |
|---|
| 224 | self.loadTree() |
|---|
| 225 | if self.ExportSelect( # set export parameters |
|---|
| 226 | AskFile='single' # get a file name/directory to save in |
|---|
| 227 | ): return |
|---|
| 228 | filenamelist = [] |
|---|
| 229 | for hist in self.histnam: |
|---|
| 230 | if len(self.histnam) == 1: |
|---|
| 231 | name = self.filename |
|---|
| 232 | else: # multiple files: create a unique name from the histogram |
|---|
| 233 | name = self.MakePWDRfilename(hist) |
|---|
| 234 | fileroot = os.path.splitext(G2obj.MakeUniqueLabel(name,filenamelist))[0] |
|---|
| 235 | # create the file |
|---|
| 236 | self.filename = os.path.join(self.dirname,fileroot + self.extension) |
|---|
| 237 | self.Writer(hist) |
|---|
| 238 | print('Histogram '+hist+' written to file '+self.fullpath) |
|---|
| 239 | |
|---|
| 240 | class ExportMultiPowderCSV(G2IO.ExportBaseclass): |
|---|
| 241 | '''Used to create a csv file for a stack of powder data sets suitable for display |
|---|
| 242 | purposes only; no y-calc or weights are exported only x & y-obs |
|---|
| 243 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 244 | ''' |
|---|
| 245 | def __init__(self,G2frame): |
|---|
| 246 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 247 | G2frame=G2frame, |
|---|
| 248 | formatName = 'stacked CSV file', |
|---|
| 249 | extension='.csv', |
|---|
| 250 | longFormatName = 'Export powder data sets as a (csv) file - x,y-o1,y-o2,... only' |
|---|
| 251 | ) |
|---|
| 252 | self.exporttype = ['powder'] |
|---|
| 253 | #self.multiple = False # only allow one histogram to be selected |
|---|
| 254 | self.multiple = True |
|---|
| 255 | |
|---|
| 256 | def Exporter(self,event=None): |
|---|
| 257 | '''Export a set of powder data as a single csv file |
|---|
| 258 | ''' |
|---|
| 259 | # the export process starts here |
|---|
| 260 | self.InitExport(event) |
|---|
| 261 | # load all of the tree into a set of dicts |
|---|
| 262 | self.loadTree() |
|---|
| 263 | if self.ExportSelect( # set export parameters |
|---|
| 264 | AskFile='ask' # only one file is ever written |
|---|
| 265 | ): return |
|---|
| 266 | csvData = [] |
|---|
| 267 | headList = ["x",] |
|---|
| 268 | digitList = [] |
|---|
| 269 | self.filename = os.path.join(self.dirname,os.path.splitext(self.filename)[0] |
|---|
| 270 | + self.extension) |
|---|
| 271 | for ihst,hist in enumerate(self.histnam): |
|---|
| 272 | histblk = self.Histograms[hist] |
|---|
| 273 | headList.append('y_obs_'+G2obj.StripUnicode(hist[5:].replace(' ','_'))) |
|---|
| 274 | if not ihst: |
|---|
| 275 | digitList = [(13,3),] |
|---|
| 276 | csvData.append(histblk['Data'][0]) |
|---|
| 277 | digitList += [(13,3),] |
|---|
| 278 | csvData.append(histblk['Data'][1]) |
|---|
| 279 | print('Histogram '+hist+' added to file...') |
|---|
| 280 | self.OpenFile() |
|---|
| 281 | WriteList(self,headList) |
|---|
| 282 | for vallist in np.array(csvData).T: |
|---|
| 283 | line = "" |
|---|
| 284 | for val,digits in zip(vallist,digitList): |
|---|
| 285 | if line: line += ',' |
|---|
| 286 | line += G2py3.FormatValue(val,digits) |
|---|
| 287 | self.Write(line) |
|---|
| 288 | self.CloseFile() |
|---|
| 289 | print('...file '+self.fullpath+' written') |
|---|
| 290 | |
|---|
| 291 | class ExportPowderReflCSV(G2IO.ExportBaseclass): |
|---|
| 292 | '''Used to create a csv file of reflections from a powder data set |
|---|
| 293 | |
|---|
| 294 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 295 | ''' |
|---|
| 296 | def __init__(self,G2frame): |
|---|
| 297 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 298 | G2frame=G2frame, |
|---|
| 299 | formatName = 'reflection list as CSV', |
|---|
| 300 | extension='.csv', |
|---|
| 301 | longFormatName = 'Export powder reflection list as a comma-separated (csv) file' |
|---|
| 302 | ) |
|---|
| 303 | self.exporttype = ['powder'] |
|---|
| 304 | self.multiple = False # only allow one histogram to be selected |
|---|
| 305 | |
|---|
| 306 | def Writer(self,TreeName,filename=None): |
|---|
| 307 | print(filename) |
|---|
| 308 | self.OpenFile(filename) |
|---|
| 309 | histblk = self.Histograms[TreeName] |
|---|
| 310 | self.write(TreeName,histblk) |
|---|
| 311 | self.CloseFile() |
|---|
| 312 | print(TreeName+' reflections written to file '+self.fullpath) |
|---|
| 313 | |
|---|
| 314 | def Exporter(self,event=None): |
|---|
| 315 | '''Export a set of powder reflections as a csv file |
|---|
| 316 | ''' |
|---|
| 317 | self.InitExport(event) |
|---|
| 318 | # load all of the tree into a set of dicts |
|---|
| 319 | self.loadTree() |
|---|
| 320 | if self.ExportSelect(): return # set export parameters, get file name |
|---|
| 321 | hist = list(self.histnam)[0] # there should only be one histogram, in any case take the 1st |
|---|
| 322 | histblk = self.Histograms[hist] |
|---|
| 323 | self.OpenFile() |
|---|
| 324 | self.write(hist,histblk) |
|---|
| 325 | self.CloseFile() |
|---|
| 326 | print(hist+' reflections written to file '+self.fullpath) |
|---|
| 327 | |
|---|
| 328 | def write(self,hist,histblk): |
|---|
| 329 | self.Write('"Histogram"') |
|---|
| 330 | self.Write('"'+hist+'"') |
|---|
| 331 | self.Write('') |
|---|
| 332 | # table of phases |
|---|
| 333 | self.Write('"Phase name","phase #"') |
|---|
| 334 | for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])): |
|---|
| 335 | self.Write('"'+str(phasenam)+'",'+str(i)) |
|---|
| 336 | self.Write('') |
|---|
| 337 | # note addition of a phase # flag at end (i) |
|---|
| 338 | for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])): |
|---|
| 339 | phasDict = histblk['Reflection Lists'][phasenam] |
|---|
| 340 | tname = {'T':'TOF','C':'2-theta','B':'2-theta'}[phasDict['Type'][2]] |
|---|
| 341 | if phasDict.get('Super',False): |
|---|
| 342 | WriteList(self,("h","k","l","m","d-sp",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo","phase #")) |
|---|
| 343 | if 'T' in phasDict['Type']: |
|---|
| 344 | fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:.4f},{:d}" |
|---|
| 345 | else: |
|---|
| 346 | fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:.4f},{:d}" |
|---|
| 347 | refList = phasDict['RefList'] |
|---|
| 348 | for refItem in refList: |
|---|
| 349 | if 'T' in phasDict['Type']: |
|---|
| 350 | h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:17] |
|---|
| 351 | FWHM = G2pwd.getgamFW(gam,sig) |
|---|
| 352 | self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,i)) |
|---|
| 353 | elif 'C' in phasDict['Type']: #convert to deg |
|---|
| 354 | h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,Prfo = refItem[:14] |
|---|
| 355 | s = np.sqrt(max(sig,0.0001))/100. #var -> sig in deg |
|---|
| 356 | g = gam/100. #-> deg |
|---|
| 357 | FWHM = G2pwd.getgamFW(g,s) |
|---|
| 358 | self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,i)) |
|---|
| 359 | elif 'B' in phasDict['Type']: #convert to deg |
|---|
| 360 | h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:17] |
|---|
| 361 | s = np.sqrt(max(sig,0.0001))/100. #var -> sig in deg |
|---|
| 362 | g = gam/100. #-> deg |
|---|
| 363 | FWHM = G2pwd.getgamFW(g,s) |
|---|
| 364 | self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,i)) |
|---|
| 365 | else: |
|---|
| 366 | WriteList(self,("h","k","l","d-sp",tname,"F_obs","F_calc","phase","mult","sig","gam","FWHM","Prfo","phase #")) |
|---|
| 367 | if 'T' in phasDict['Type']: |
|---|
| 368 | fmt = "{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.3f},{:.3f},{:.3f},{:.4f},{:d}" |
|---|
| 369 | else: |
|---|
| 370 | fmt = "{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:.5f},{:.5f},{:.5f},{:.4f},{:d}" |
|---|
| 371 | refList = phasDict['RefList'] |
|---|
| 372 | for refItem in refList: |
|---|
| 373 | if 'T' in phasDict['Type']: |
|---|
| 374 | h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:16] |
|---|
| 375 | FWHM = G2pwd.getgamFW(gam,sig) |
|---|
| 376 | self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,sig,gam,FWHM,Prfo,i)) |
|---|
| 377 | elif 'C' in phasDict['Type']: #convert to deg |
|---|
| 378 | h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,Prfo = refItem[:13] |
|---|
| 379 | g = gam/100. |
|---|
| 380 | s = np.sqrt(max(sig,0.0001))/100. |
|---|
| 381 | FWHM = G2pwd.getgamFW(g,s) |
|---|
| 382 | self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,Prfo,i)) |
|---|
| 383 | elif 'B' in phasDict['Type']: #convert to deg |
|---|
| 384 | h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr,x,x,x,Prfo = refItem[:16] |
|---|
| 385 | g = gam/100. |
|---|
| 386 | s = np.sqrt(max(sig,0.0001))/100. |
|---|
| 387 | FWHM = G2pwd.getgamFW(g,s) |
|---|
| 388 | self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,s,g,FWHM,Prfo,i)) |
|---|
| 389 | |
|---|
| 390 | class ExportSASDCSV(G2IO.ExportBaseclass): |
|---|
| 391 | '''Used to create a csv file for a small angle data set |
|---|
| 392 | |
|---|
| 393 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 394 | ''' |
|---|
| 395 | def __init__(self,G2frame): |
|---|
| 396 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 397 | G2frame=G2frame, |
|---|
| 398 | formatName = 'CSV file', |
|---|
| 399 | extension='.csv', |
|---|
| 400 | longFormatName = 'Export small angle data as comma-separated (csv) file' |
|---|
| 401 | ) |
|---|
| 402 | self.exporttype = ['sasd'] |
|---|
| 403 | #self.multiple = False # only allow one histogram to be selected |
|---|
| 404 | self.multiple = True |
|---|
| 405 | |
|---|
| 406 | def Writer(self,TreeName,filename=None): |
|---|
| 407 | self.OpenFile(filename) |
|---|
| 408 | histblk = self.Histograms[TreeName] |
|---|
| 409 | if len(self.Histograms[TreeName]['Models']['Size']['Distribution']): |
|---|
| 410 | self.Write('"Size Distribution"') |
|---|
| 411 | Distr = np.array(self.Histograms[TreeName]['Models']['Size']['Distribution']) |
|---|
| 412 | WriteList(self,("bin_pos","bin_width","bin_value")) |
|---|
| 413 | digitList = 2*((13,3),)+((13,4,'g'),) |
|---|
| 414 | for bindata in Distr.T: |
|---|
| 415 | line = "" |
|---|
| 416 | for val,digits in zip(bindata,digitList): |
|---|
| 417 | if line: line += ',' |
|---|
| 418 | line += G2py3.FormatValue(val,digits) |
|---|
| 419 | self.Write(line) |
|---|
| 420 | self.Write('"Small angle data"') |
|---|
| 421 | Parms = self.Histograms[TreeName]['Instrument Parameters'][0] |
|---|
| 422 | for parm in Parms: |
|---|
| 423 | if parm in ['Type','Source',]: |
|---|
| 424 | line = '"Instparm: %s","%s"'%(parm,Parms[parm][0]) |
|---|
| 425 | elif parm in ['Lam',]: |
|---|
| 426 | line = '"Instparm: %s",%10.6f'%(parm,Parms[parm][1]) |
|---|
| 427 | else: |
|---|
| 428 | line = '"Instparm: %s",%10.2f'%(parm,Parms[parm][1]) |
|---|
| 429 | self.Write(line) |
|---|
| 430 | WriteList(self,("q","y_obs","y_sig","y_calc","y_bkg")) |
|---|
| 431 | digitList = 5*((13,5,'g'),) |
|---|
| 432 | for vallist in zip(histblk['Data'][0], |
|---|
| 433 | histblk['Data'][1], |
|---|
| 434 | 1./np.sqrt(histblk['Data'][2]), |
|---|
| 435 | histblk['Data'][3], |
|---|
| 436 | histblk['Data'][4], |
|---|
| 437 | ): |
|---|
| 438 | line = "" |
|---|
| 439 | for val,digits in zip(vallist,digitList): |
|---|
| 440 | if line: line += ',' |
|---|
| 441 | line += G2py3.FormatValue(val,digits) |
|---|
| 442 | self.Write(line) |
|---|
| 443 | self.CloseFile() |
|---|
| 444 | |
|---|
| 445 | def Exporter(self,event=None): |
|---|
| 446 | '''Export a set of small angle data as a csv file |
|---|
| 447 | ''' |
|---|
| 448 | # the export process starts here |
|---|
| 449 | self.InitExport(event) |
|---|
| 450 | # load all of the tree into a set of dicts |
|---|
| 451 | self.loadTree() |
|---|
| 452 | if self.ExportSelect( # set export parameters |
|---|
| 453 | AskFile='single' # get a file name/directory to save in |
|---|
| 454 | ): return |
|---|
| 455 | filenamelist = [] |
|---|
| 456 | for hist in self.histnam: |
|---|
| 457 | if len(self.histnam) == 1: |
|---|
| 458 | name = self.filename |
|---|
| 459 | else: # multiple files: create a unique name from the histogram |
|---|
| 460 | name = self.MakePWDRfilename(hist) |
|---|
| 461 | fileroot = os.path.splitext(G2obj.MakeUniqueLabel(name,filenamelist))[0] |
|---|
| 462 | # create the file |
|---|
| 463 | self.filename = os.path.join(self.dirname,fileroot + self.extension) |
|---|
| 464 | self.Writer(hist) |
|---|
| 465 | print('Histogram '+hist+' written to file '+self.fullpath) |
|---|
| 466 | |
|---|
| 467 | class ExportSingleCSV(G2IO.ExportBaseclass): |
|---|
| 468 | '''Used to create a csv file with single crystal reflection data |
|---|
| 469 | |
|---|
| 470 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 471 | ''' |
|---|
| 472 | def __init__(self,G2frame): |
|---|
| 473 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 474 | G2frame=G2frame, |
|---|
| 475 | formatName = 'CSV file', |
|---|
| 476 | extension='.csv', |
|---|
| 477 | longFormatName = 'Export reflection list as a comma-separated (csv) file' |
|---|
| 478 | ) |
|---|
| 479 | self.exporttype = ['single'] |
|---|
| 480 | self.multiple = False # only allow one histogram to be selected |
|---|
| 481 | |
|---|
| 482 | def Exporter(self,event=None): |
|---|
| 483 | '''Export a set of single crystal data as a csv file |
|---|
| 484 | ''' |
|---|
| 485 | # the export process starts here |
|---|
| 486 | self.InitExport(event) |
|---|
| 487 | # load all of the tree into a set of dicts |
|---|
| 488 | self.loadTree() |
|---|
| 489 | if self.ExportSelect(): return # set export parameters, get file name |
|---|
| 490 | self.OpenFile() |
|---|
| 491 | hist = self.histnam[0] # there should only be one histogram, in any case take the 1st |
|---|
| 492 | histblk = self.Histograms[hist] |
|---|
| 493 | for i,phasenam in enumerate(sorted(histblk['Reflection Lists'])): |
|---|
| 494 | phasDict = histblk['Reflection Lists'][phasenam] |
|---|
| 495 | tname = {'T':'TOF','C':'2-theta'}[phasDict['Type'][2]] |
|---|
| 496 | if phasDict.get('Super',False): |
|---|
| 497 | WriteList(self,("h","k","l","m",'d-sp',tname,"F_obs","F_calc","phase","mult","phase #")) |
|---|
| 498 | fmt = "{:.0f},{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}" |
|---|
| 499 | refList = phasDict['RefList'] |
|---|
| 500 | for refItem in refList: |
|---|
| 501 | h,k,l,m,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:13] |
|---|
| 502 | self.Write(fmt.format(h,k,l,m,dsp,pos,Fobs,Fcalc,phase,mult,i)) |
|---|
| 503 | else: |
|---|
| 504 | WriteList(self,("h","k","l",'d-sp',tname,"F_obs","F_calc","phase","mult","phase #")) |
|---|
| 505 | fmt = "{:.0f},{:.0f},{:.0f},{:.5f},{:.3f},{:.3f},{:.3f},{:.2f},{:.0f},{:d}" |
|---|
| 506 | refList = phasDict['RefList'] |
|---|
| 507 | for refItem in refList: |
|---|
| 508 | h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,Icorr = refItem[:12] |
|---|
| 509 | self.Write(fmt.format(h,k,l,dsp,pos,Fobs,Fcalc,phase,mult,i)) |
|---|
| 510 | self.CloseFile() |
|---|
| 511 | print(hist+' written to file '+self.fullname) |
|---|
| 512 | |
|---|
| 513 | class ExportStrainCSV(G2IO.ExportBaseclass): |
|---|
| 514 | '''Used to create a csv file with single crystal reflection data |
|---|
| 515 | |
|---|
| 516 | :param wx.Frame G2frame: reference to main GSAS-II frame |
|---|
| 517 | ''' |
|---|
| 518 | def __init__(self,G2frame): |
|---|
| 519 | super(self.__class__,self).__init__( # fancy way to say <parentclass>.__init__ |
|---|
| 520 | G2frame=G2frame, |
|---|
| 521 | formatName = 'Strain CSV file', |
|---|
| 522 | extension='.csv', |
|---|
| 523 | longFormatName = 'Export strain results as a comma-separated (csv) file' |
|---|
| 524 | ) |
|---|
| 525 | self.exporttype = ['image'] |
|---|
| 526 | self.multiple = False # only allow one histogram to be selected |
|---|
| 527 | |
|---|
| 528 | def Exporter(self,event=None): |
|---|
| 529 | '''Export a set of single crystal data as a csv file |
|---|
| 530 | ''' |
|---|
| 531 | # the export process starts here |
|---|
| 532 | self.InitExport(event) |
|---|
| 533 | # load all of the tree into a set of dicts |
|---|
| 534 | self.loadTree() |
|---|
| 535 | if self.ExportSelect(): return # set export parameters, get file name |
|---|
| 536 | self.OpenFile() |
|---|
| 537 | hist = self.histnam[0] # there should only be one histogram, in any case take the 1st |
|---|
| 538 | histblk = self.Histograms[hist] |
|---|
| 539 | StrSta = histblk['Stress/Strain'] |
|---|
| 540 | WriteList(self,("Dset","Dcalc","e11","sig(e11)","e12","sig(e12)","e22","sig(e22)")) |
|---|
| 541 | fmt = 2*"{:.5f},"+6*"{:.0f}," |
|---|
| 542 | fmt1 = "{:.5f}" |
|---|
| 543 | fmt2 = "{:.2f},{:.5f},{:.5f}" |
|---|
| 544 | for item in StrSta['d-zero']: |
|---|
| 545 | Emat = item['Emat'] |
|---|
| 546 | Esig = item['Esig'] |
|---|
| 547 | self.Write(fmt.format(item['Dset'],item['Dcalc'],Emat[0],Esig[0],Emat[1],Esig[1],Emat[2],Esig[2])) |
|---|
| 548 | for item in StrSta['d-zero']: |
|---|
| 549 | WriteList(self,("Azm","dobs","dcalc","Dset="+fmt1.format(item['Dset']))) |
|---|
| 550 | ring = np.vstack((item['ImtaObs'],item['ImtaCalc'])) |
|---|
| 551 | for dat in ring.T: |
|---|
| 552 | self.Write(fmt2.format(dat[1],dat[0],dat[2])) |
|---|
| 553 | self.CloseFile() |
|---|
| 554 | print(hist+' written to file '+self.fullpath) |
|---|
